4-amino-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-4-oxobutanoic acid

C14H14N2O4S — CID 43242025

IUPAC4-amino-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-4-oxobutanoic acid
SMILESCc1c(C(=O)NC(CC(N)=O)C(=O)O)sc2ccccc12
InChIInChI=1S/C14H14N2O4S/c1-7-8-4-2-3-5-10(8)21-12(7)13(18)16-9(14(19)20)6-11(15)17/h2-5,9H,6H2,1H3,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyKZHLFYFTNUUHKB-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.27
Rot. Bonds5

About 4-amino-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-4-oxobutanoic acid

4-amino-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 43242025) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-amino-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-4-oxobutanoic acid
PubChem CID43242025
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name4-amino-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-4-oxobutanoic acid
SMILESCc1c(C(=O)NC(CC(N)=O)C(=O)O)sc2ccccc12
InChIInChI=1S/C14H14N2O4S/c1-7-8-4-2-3-5-10(8)21-12(7)13(18)16-9(14(19)20)6-11(15)17/h2-5,9H,6H2,1H3,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyKZHLFYFTNUUHKB-UHFFFAOYSA-N
XLogP1.27
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-amino-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 103926754
3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 81064657
(2R)-4-amino-2-[(1-methylindazole-3-carbonyl)amino]-4-oxobutanoic acid
CID 107821571
(2S)-4-amino-2-[(3-ethylthiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 55229401
(2R)-4-amino-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821349
(2R)-4-amino-2-[(2-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 2302928
(2R)-4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821326
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
CID 104630064
4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 80645014
2-[(2-acetamido-4,5-dimethylthiophene-3-carbonyl)amino]-4-amino-4-oxobutanoic acid
CID 82033351
4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid
CID 24702715
N-[1-[5-(hydroxycarbamoyl)thiophen-2-yl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 76780138

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-4-oxobutanoic acid (CID 43242025) is 4-amino-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-4-oxobutanoic acid is Cc1c(C(=O)NC(CC(N)=O)C(=O)O)sc2ccccc12.
What is the InChIKey of 4-amino-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is KZHLFYFTNUUHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-7-8-4-2-3-5-10(8)21-12(7)13(18)16-9(14(19)20)6-11(15)17/h2-5,9H,6H2,1H3,(H2,15,17)(H,16,18)(H,19,20).
What are the key properties of 4-amino-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-4-oxobutanoic acid?
4-amino-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 306.34 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 43242025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).